2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine

C27H28FN7O — CID 158173465

About 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine

2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine (PubChem CID 158173465) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine
• PubChem CID: 158173465
• Molecular Formula: C27H28FN7O
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine
• SMILES: C/C=C/C1=CC(Nc2cc(NCCCn3ccnc3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
• InChI: InChI=1S/C27H28FN7O/c1-3-5-19-14-23(31-16-19)32-25-15-24(30-8-4-10-35-11-9-29-17-35)33-27(34-25)36-22-7-6-20-12-18(2)13-21(20)26(22)28/h3,5-7,9,11,13-15,17H,4,8,10,12,16H2,1-2H3,(H2,30,31,32,33,34)/b5-3+
• InChIKey: GYYQCQGXTKSPAN-HWKANZROSA-N
• XLogP: 5.39
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine (CID 158173465) is 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine is C/C=C/C1=CC(Nc2cc(NCCCn3ccnc3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1.

What is the InChIKey of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine?

The InChIKey is GYYQCQGXTKSPAN-HWKANZROSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-3-5-19-14-23(31-16-19)32-25-15-24(30-8-4-10-35-11-9-29-17-35)33-27(34-25)36-22-7-6-20-12-18(2)13-21(20)26(22)28/h3,5-7,9,11,13-15,17H,4,8,10,12,16H2,1-2H3,(H2,30,31,32,33,34)/b5-3+.

What are the key properties of 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine?

2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine has a molecular weight of 485.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 158173465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).